2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide

C25H22F6N2O5 — CID 134137535

IUPAC2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H22F6N2O5/c26-24(27,28)23(36,25(29,30)31)20-12-15-1-6-19(11-16(15)13-21(20)34)38-14-22(35)32-17-2-4-18(5-3-17)33-7-9-37-10-8-33/h1-6,11-13,34,36H,7-10,14H2,(H,32,35)
InChIKeyLKXXOILNOSKHBZ-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.71
Rot. Bonds6

About 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 134137535) has the molecular formula C25H22F6N2O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID134137535
Molecular FormulaC25H22F6N2O5
Molecular Weight544.45 g/mol
Exact Mass544.14
IUPAC Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H22F6N2O5/c26-24(27,28)23(36,25(29,30)31)20-12-15-1-6-19(11-16(15)13-21(20)34)38-14-22(35)32-17-2-4-18(5-3-17)33-7-9-37-10-8-33/h1-6,11-13,34,36H,7-10,14H2,(H,32,35)
InChIKeyLKXXOILNOSKHBZ-UHFFFAOYSA-N
XLogP4.71
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide (CID 134137535) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide is O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is LKXXOILNOSKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O5/c26-24(27,28)23(36,25(29,30)31)20-12-15-1-6-19(11-16(15)13-21(20)34)38-14-22(35)32-17-2-4-18(5-3-17)33-7-9-37-10-8-33/h1-6,11-13,34,36H,7-10,14H2,(H,32,35).
What are the key properties of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide?
2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 544.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 134137535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).